ACCESSION: MSBNK-Athens_Univ-AU235203
RECORD_TITLE: Fluconazole; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2352

CH$NAME: Fluconazole
CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₂F₂N₆O
CH$EXACT_MASS: 306.1040654
CH$SMILES: OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
CH$LINK: CAS 86386-73-4
CH$LINK: CHEBI 46081
CH$LINK: KEGG D00322
CH$LINK: PUBCHEM CID:3365
CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3248
CH$LINK: COMPTOX DTXSID3020627

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.157 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 266.1662
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1113
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00y0-0970000000-fe80b02f03f03e68d644
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.044 C8H6F+ 3 121.0448 -6.77
  122.0474 C7[13]CH6F+ 1 122.0487 -10.81
  127.0346 C7H5F2+ 2 127.0354 -6.16
  128.0378 C6[13]CH5F2+ 1 128.0393 -11.97
  139.0343 C8H5F2+ 2 139.0354 -7.73
  140.0377 C7[13]CH5F2+ 1 140.0393 -11.64
  141.0136 C10H2F+ 3 141.0135 0.4
  141.0499 C8H7F2+ 2 141.051 -8.34
  142.0171 C9[13]CH2F+ 1 142.0174 -2.32
  142.0538 C7[13]CH7F2+ 1 142.0549 -8.13
  147.0345 C3H3F2N5+ 3 147.0351 -4.41
  149.0393 C4H5F2N3O+ 5 149.0395 -1.78
  151.0344 C9H5F2+ 2 151.0354 -6.53
  152.0378 C8[13]CH5F2+ 1 152.0393 -9.82
  164.0429 C10H6F2+ 2 164.0432 -2
  166.046 C9H6F2N+ 1 166.0463 -1.77
  167.0488 C2H5F2N6O+ 5 167.0487 0.2
  169.045 C12H6F+ 3 169.0448 1.25
  170.0479 C11[13]CH6F+ 1 170.0487 -4.71
  170.07 C5H7FN6+ 5 170.0711 -6.34
  171.0519 C10[13]C2H6F+ 1 171.0521 -1.2
  173.0505 C10H6FN2+ 3 173.051 -2.87
  174.0542 C9[13]CH6FN2+ 1 174.0549 -3.72
  177.0449 C12H5N2+ 4 177.0447 1.08
  178.0447 C10H6F2N+ 4 178.0463 -9
  187.0554 C12H8FO+ 4 187.0554 0.28
  193.0562 C10H7F2N2+ 3 193.0572 -5.01
  200.0611 C11H7FN3+ 5 200.0619 -3.77
  201.0637 C10[13]CH7FN3+ 1 201.0658 -10.28
  208.0668 C10H8F2N3+ 5 208.0681 -5.99
  220.0674 C11H8F2N3+ 3 220.0681 -3.32
  221.0709 C10[13]CH8F2N3+ 1 221.072 -5.05
  222.0723 C9[13]C2H8F2N3+ 1 222.0753 -13.61
  238.0784 C11H10F2N3O+ 2 238.0786 -1.02
  239.0811 C10[13]CH10F2N3O+ 1 239.0825 -6.15
  240.0832 C9[13]C2H10F2N3O+ 1 240.0859 -11.46
  307.1118 C13H13F2N6O+ 1 307.1113 1.59
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  121.044 8408 62
  122.0474 868 6
  127.0346 29332 217
  128.0378 2848 21
  139.0343 27984 207
  140.0377 2260 16
  141.0136 6488 48
  141.0499 26044 193
  142.0171 772 5
  142.0538 2264 16
  147.0345 1096 8
  149.0393 1368 10
  151.0344 27992 207
  152.0378 3192 23
  164.0429 1088 8
  166.046 3684 27
  167.0488 936 6
  169.045 117692 873
  170.0479 12588 93
  170.07 724 5
  171.0519 776 5
  173.0505 5688 42
  174.0542 832 6
  177.0449 2252 16
  178.0447 796 5
  187.0554 5132 38
  193.0562 4136 30
  200.0611 11512 85
  201.0637 1300 9
  208.0668 840 6
  220.0674 134668 999
  221.0709 18636 138
  222.0723 940 6
  238.0784 79108 586
  239.0811 11056 82
  240.0832 712 5
  307.1118 1004 7
//